%chk=Scan.chk
%nprocshared=12
%mem=22GB
#p opt=modredundant b97d3/gen nosymm  pseudo=read

Scan

-1 1
 Al                -5.53244000    2.49477700    4.44914000
 O                 -4.13573900    2.69541600    3.24468300
 O                 -5.15079600    3.79582400    5.68000300
 N                 -6.46020100    4.09678200    3.08247400
 O                 -7.25569400    2.05410000    4.91325600
 O                 -5.49810100    0.50771100    2.42407900
 C                 -6.14415500    4.53918100    6.17442600
 C                 -7.05082100    5.23311200    5.31984600
 C                 -8.16096200    5.91137200    5.83737600
 C                 -8.36202100    5.93973400    7.21505800
 C                 -7.45758700    5.35903000    8.10158700
 C                 -6.35845800    4.68523500    7.56473100
 C                 -6.72483400    5.35998300    3.85088100
 H                 -8.86963300    6.39424800    5.16761700
 H                 -7.60661400    5.40373300    9.17669000
 C                 -8.42686000    2.67430600    4.77555800
 C                 -9.40936000    2.72847000    5.79853700
 C                -10.64123200    3.37040100    5.65254500
 C                -10.92662600    3.99220600    4.44173900
 C                 -9.99542400    4.00942000    3.40781300
 C                 -8.76568600    3.36498400    3.57687300
 H                -11.34134600    3.40163600    6.48223000
 H                -10.20949600    4.53892000    2.48078000
 C                 -7.71287800    3.50972800    2.52237900
 C                 -3.55447500    3.93899600    3.09822200
 C                 -2.34668000    4.30136100    3.70803400
 C                 -1.79420700    5.56906000    3.50347800
 C                 -2.48732300    6.46773500    2.69304000
 C                 -3.71538100    6.15716300    2.11210300
 C                 -4.24961100    4.88172300    2.33227100
 H                 -0.84510300    5.83497100    3.95922400
 H                 -4.25024500    6.88689000    1.50788300
 C                 -5.61976400    4.46440600    1.89037900
 C                 -5.99914200   -0.66119700    2.03699700
 C                 -7.39671200   -0.93458300    1.99589700
 C                 -7.95347400   -2.14833500    1.58741400
 C                 -7.09726700   -3.16396300    1.18011600
 C                 -5.72035900   -2.98269200    1.20466600
 C                 -5.17654800   -1.77014600    1.64897300
 H                 -1.23421400   -1.69063300    1.04180800
 H                 -9.03200400   -2.27937100    1.58413500
 H                 -5.05749300   -3.79475200    0.91061000
 H                 -4.41814900   -0.86958100   -0.41766600
 Al                -3.74335000    1.21376700    1.99263600
 H                 -1.42757600   -0.60421700    2.44807800
 O                 -2.09939500    2.04923700    1.66290700
 N                 -3.03350500   -0.55737300    1.10926000
 O                 -4.48555500    1.85820800    0.38087500
 H                 -7.43282700    2.54620100    2.08076100
 C                 -1.11261100    1.72214800    0.86282900
 C                 -0.74349800    0.36266100    0.64910700
 C                  0.28695200    0.00553100   -0.22611800
 C                  0.97271900    1.00627200   -0.91171700
 C                  0.65100100    2.35473600   -0.75365200
 C                 -0.37567800    2.68815800    0.12957600
 C                 -1.54970900   -0.68249600    1.36016800
 H                  0.53741400   -1.04284800   -0.38566500
 H                  1.16885100    3.12791800   -1.31450400
 C                 -3.78199800    1.82879200   -0.74346500
 C                 -3.65002600    2.93899600   -1.61139500
 C                 -2.85325200    2.93088000   -2.75670700
 C                 -2.17678400    1.75446300   -3.07282900
 C                 -2.30473000    0.60509600   -2.29691400
 C                 -3.10504800    0.63927500   -1.14976400
 H                 -2.75079900    3.82509300   -3.36501300
 H                 -1.76575500   -0.30120300   -2.56580900
 C                 -3.34955900   -0.62265100   -0.36072900
 H                 -2.78636700   -1.46355100   -0.79804800
 H                 -5.79922200    5.94521100    3.77942900
 H                 -7.51803200    5.92846700    3.33734000
 H                 -8.08945200    4.15946600    1.71339900
 C                 -3.68208400   -1.71641500    1.80063800
 H                 -3.24324200   -2.64818800    1.40586100
 H                 -3.41018600   -1.64534300    2.86004400
 H                 -5.56048400    3.59100700    1.23243900
 H                 -6.12040400    5.27675200    1.33876500
 O                 -4.76319000    0.89053000    5.24844300
 C                 -5.36617900    0.00523700    6.26261300
 C                 -6.41769500   -0.88456500    5.58709700
 H                 -4.52527100   -0.58949900    6.62179900
 C                 -7.70680600   -1.01809200    6.37315000
 H                 -8.34212700   -1.80308100    5.94261700
 H                 -8.22855000   -0.06542300    6.20860300
 C                 -5.89355300    0.77468900    7.46241000
 H                 -5.05641100    1.32974800    7.89875200
 H                 -6.64794500    1.49918200    7.15636200
 C                 -7.48894100   -1.23139700    7.87668600
 C                 -6.46982500   -0.22066500    8.48822100
 H                 -7.13348800   -2.26044300    8.03796800
 H                 -8.46177700   -1.15027600    8.38287400
 H                 -6.93776800    0.35700000    9.29787200
 Cl                -9.84314200    6.74768400    7.87590700
 Cl                -5.16728500    3.98188300    8.71634200
 Cl               -12.51291400    4.83463900    4.23083400
 Cl                -9.09550100    2.05731100    7.44251000
 Cl                 2.30093600    0.54588900   -2.05820700
 Cl                -0.82621700    4.41861100    0.29813300
 Cl                -4.53011000    4.47011300   -1.23596100
 Cl                -1.09377600    1.73038100   -4.52426500
 Cl                -1.76763500    8.10064900    2.40155400
 Cl                -1.48825300    3.16594800    4.77787400
 Cl                -7.78605000   -4.74151800    0.62250500
 Cl                -8.59214000    0.30535800    2.51698700
 H                 -5.63563100   -0.77688400    8.94429700
 H                 -6.60154900   -0.57036600    4.56203200
 I                 -5.52325200   -2.96386900    5.21900300
 C                 -3.31110400    0.40660600    4.90193100
 O                 -2.65838900    0.01736500    5.83963000
 O                 -3.12231800    0.48236700    3.67123500

B 109 1 S 6 -0.086

C,H,O,N 0
6-31G*
****
Al     0
S   2   1.00
      0.9615000             -0.5021546
      0.1819000              1.2342547
S   1   1.00
      0.0657000              1.0000000
P   2   1.00
      1.9280000             -0.0712584
      0.2013000              1.0162966
P   1   1.00
      0.0580000              1.0000000
****
Cl     0
S   2   1.00
      2.2310000             -0.4900589
      0.4720000              1.2542684
S   1   1.00
      0.1631000              1.0000000
P   2   1.00
      6.2960000             -0.0635641
      0.6333000              1.0141355
P   1   1.00
      0.1819000              1.0000000
****
I     0
S   2   1.00
      0.7242000             -2.9731048
      0.4653000              3.4827643
S   1   1.00
      0.1336000              1.0000000
P   2   1.00
      1.2900000             -0.2092377
      0.3180000              1.1035347
P   1   1.00
      0.1053000              1.0000000
****

AL     0
AL-ECP     2     10
d   potential
  5
1    304.7291926            -10.0000000
2     61.5299768            -63.8079837
2     13.9259006            -22.8972174
2      4.1463626             -8.0063232
2      1.3715443             -0.8829345
s-d potential
  5
0    467.8437756              3.0000000
1     79.3992216             50.9705682
2     25.4035967            143.8716460
2      6.9954696             48.0055753
2      1.7860129             14.0114180
p-d potential
  6
0    776.2717190              5.0000000
1    118.4992254             93.0595424
2     34.4107276            266.7686329
2      8.7859563             70.0725805
2      2.3406228             17.2290839
2      0.7398386              0.7105331
CL     0
CL-ECP     2     10
d   potential
  5
1     94.8130000            -10.0000000
2    165.6440000             66.2729170
2     30.8317000            -28.9685950
2     10.5841000            -12.8663370
2      3.7704000             -1.7102170
s-d potential
  5
0    128.8391000              3.0000000
1    120.3786000             12.8528510
2     63.5622000            275.6723980
2     18.0695000            115.6777120
2      3.8142000             35.0606090
p-d potential
  6
0    216.5263000              5.0000000
1     46.5723000              7.4794860
2    147.4685000            613.0320000
2     48.9869000            280.8006850
2     13.2096000            107.8788240
2      3.1831000             15.3439560
I     0
I-ECP     3     46
f   potential
  5
0      1.0715702             -0.0747621
1     44.1936028            -30.0811224
2     12.9367609            -75.3722721
2      3.1956412            -22.0563758
2      0.8589806             -1.6979585
s-f potential
  5
0    127.9202670              2.9380036
1     78.6211465             41.2471267
2     36.5146237            287.8680095
2      9.9065681            114.3758506
2      1.9420086             37.6547714
p-f potential
  5
0     13.0035304              2.2222630
1     76.0331404             39.4090831
2     24.1961684            177.4075002
2      6.4053433             77.9889462
2      1.5851786             25.7547641
d-f potential
  5
0     40.4278108              7.0524360
1     28.9084375             33.3041635
2     15.6268936            186.9453875
2      4.1442856             71.9688361
2      0.9377235              9.3630657




